============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 2 1.040 -3.616 12.454 1.950 -99.200 -91.000 TRP6 2 1.020 -4.072 10.710 3.517 -99.200 -91.000 PHE 6 1.000 -4.972 6.021 4.823 -99.200 -91.000 TYR 7 0.840 -6.741 3.400 -3.375 -99.200 -91.000 PHE 18 1.000 -5.076 -9.042 0.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A6 ASP 2 H 0.15 0.19 0.14 -0.55 8.40 8.34 2fq8A6 ASP 2 HA 0.01 -0.00 0.24 -0.75 4.63 4.12 2fq8A6 ASP 2 HB2 0.06 0.06 0.07 -0.04 2.71 2.86 2fq8A6 ASP 2 HB3 0.11 -0.01 0.06 -0.04 2.70 2.81 2fq8A6 TRP 3 H 0.36 0.18 0.12 -0.55 7.97 8.08 2fq8A6 TRP 3 HA 0.05 0.13 0.38 -0.75 4.62 4.43 2fq8A6 TRP 3 HB2 0.02 0.09 0.10 -0.04 3.23 3.39 2fq8A6 TRP 3 HB3 0.01 0.01 0.16 -0.04 3.23 3.37 2fq8A6 TRP 3 HD1 0.01 -0.04 0.05 -0.04 7.22 7.21 2fq8A6 TRP 3 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 2fq8A6 TRP 3 HE3 0.03 0.03 -0.03 -0.04 7.59 7.57 2fq8A6 TRP 3 HZ2 -0.17 0.03 -0.03 -0.04 7.44 7.24 2fq8A6 TRP 3 HZ3 -0.27 0.05 -0.01 -0.04 7.13 6.86 2fq8A6 TRP 3 HH2 -1.21 0.05 -0.01 -0.04 7.19 5.98 2fq8A6 LEU 4 H -0.58 0.10 -0.41 -0.55 8.37 6.94 2fq8A6 LEU 4 HA -1.92 0.13 0.51 -0.75 4.35 2.32 2fq8A6 LEU 4 HB2 -0.17 -0.01 0.11 -0.04 1.64 1.52 2fq8A6 LEU 4 HB3 -0.17 0.07 0.01 -0.04 1.64 1.52 2fq8A6 LEU 4 HG -0.16 0.01 0.02 -0.04 1.64 1.46 2fq8A6 LEU 4 HD13 0.39 0.02 0.01 -0.04 0.93 1.31 2fq8A6 LEU 4 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 2fq8A6 LYS 5 H -0.20 0.12 -0.08 -0.55 8.42 7.71 2fq8A6 LYS 5 HA -0.08 0.03 0.36 -0.75 4.32 3.88 2fq8A6 LYS 5 HB2 -0.07 0.14 0.13 -0.04 1.87 2.04 2fq8A6 LYS 5 HB3 -0.07 0.03 0.08 -0.04 1.79 1.80 2fq8A6 LYS 5 HG2 -0.06 -0.10 0.10 -0.04 1.46 1.36 2fq8A6 LYS 5 HG3 -0.04 0.04 0.07 -0.04 1.46 1.49 2fq8A6 LYS 5 HD2 -0.11 -0.02 0.07 -0.04 1.69 1.59 2fq8A6 LYS 5 HD3 -0.07 0.02 0.02 -0.04 1.68 1.61 2fq8A6 LYS 5 HE2 -0.06 0.01 0.04 -0.04 2.99 2.94 2fq8A6 LYS 5 HE3 -0.10 0.01 0.03 -0.04 2.99 2.90 2fq8A6 ALA 6 H -0.25 0.15 -1.11 -0.55 8.40 6.65 2fq8A6 ALA 6 HA -0.05 0.01 0.42 -0.75 4.34 3.96 2fq8A6 ALA 6 HB3 -0.02 0.00 0.14 -0.04 1.41 1.49 2fq8A6 PHE 7 H -0.57 0.32 0.20 -0.55 8.34 7.74 2fq8A6 PHE 7 HA -0.18 0.04 0.50 -0.75 4.62 4.22 2fq8A6 PHE 7 HB2 -1.71 0.03 0.18 -0.04 3.15 1.62 2fq8A6 PHE 7 HB3 -0.70 -0.01 0.11 -0.04 3.06 2.41 2fq8A6 PHE 7 HD2 0.03 -0.00 -0.01 -0.04 7.28 7.25 2fq8A6 PHE 7 HE2 0.09 0.01 0.00 -0.04 7.38 7.44 2fq8A6 PHE 7 HZ 0.08 0.01 0.01 -0.04 7.32 7.38 2fq8A6 TYR 8 H -0.06 0.58 -0.30 -0.55 8.29 7.96 2fq8A6 TYR 8 HA -0.15 0.08 0.49 -0.75 4.56 4.23 2fq8A6 TYR 8 HB2 -0.13 0.06 0.05 -0.04 3.06 3.01 2fq8A6 TYR 8 HB3 -0.10 -0.01 0.16 -0.04 2.98 2.98 2fq8A6 TYR 8 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.87 2fq8A6 TYR 8 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2fq8A6 ASP 9 H 0.06 0.46 0.08 -0.55 8.40 8.46 2fq8A6 ASP 9 HA 0.05 0.03 0.39 -0.75 4.63 4.34 2fq8A6 ASP 9 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 2fq8A6 ASP 9 HB3 -0.01 0.04 0.19 -0.04 2.70 2.88 2fq8A6 LYS 10 H -0.08 0.36 -0.42 -0.55 8.42 7.73 2fq8A6 LYS 10 HA -0.07 0.02 0.41 -0.75 4.32 3.92 2fq8A6 LYS 10 HB2 -0.06 0.17 0.18 -0.04 1.87 2.12 2fq8A6 LYS 10 HB3 -0.21 0.05 0.09 -0.04 1.79 1.69 2fq8A6 LYS 10 HG2 -0.11 -0.03 -0.03 -0.04 1.46 1.25 2fq8A6 LYS 10 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 2fq8A6 LYS 10 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.65 2fq8A6 LYS 10 HD3 0.06 0.01 -0.00 -0.04 1.68 1.70 2fq8A6 LYS 10 HE2 0.17 -0.00 -0.01 -0.04 2.99 3.10 2fq8A6 LYS 10 HE3 -0.22 0.03 -0.04 -0.04 2.99 2.72 2fq8A6 VAL 11 H -0.25 0.33 -0.49 -0.55 8.24 7.28 2fq8A6 VAL 11 HA -0.27 0.00 0.49 -0.75 4.13 3.59 2fq8A6 VAL 11 HB -0.47 0.42 0.40 -0.04 2.12 2.44 2fq8A6 VAL 11 HG13 -0.27 -0.04 -0.03 -0.04 0.97 0.59 2fq8A6 VAL 11 HG23 -0.41 -0.03 0.09 -0.04 0.95 0.55 2fq8A6 ALA 12 H -0.07 0.50 -0.12 -0.55 8.40 8.16 2fq8A6 ALA 12 HA -0.02 0.02 0.42 -0.75 4.34 4.00 2fq8A6 ALA 12 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2fq8A6 GLU 13 H -0.09 0.35 -0.49 -0.55 8.60 7.83 2fq8A6 GLU 13 HA -0.07 0.04 0.47 -0.75 4.29 3.97 2fq8A6 GLU 13 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.10 2fq8A6 GLU 13 HB3 -0.08 0.25 0.24 -0.04 1.99 2.36 2fq8A6 GLU 13 HG2 -0.07 -0.04 -0.11 -0.04 2.34 2.07 2fq8A6 GLU 13 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 2fq8A6 LYS 14 H -0.13 0.42 -0.09 -0.55 8.42 8.07 2fq8A6 LYS 14 HA -0.13 0.05 0.52 -0.75 4.32 4.02 2fq8A6 LYS 14 HB2 -0.11 0.02 0.14 -0.04 1.87 1.88 2fq8A6 LYS 14 HB3 -0.14 0.09 0.17 -0.04 1.79 1.87 2fq8A6 LYS 14 HG2 -0.12 -0.03 -0.02 -0.04 1.46 1.25 2fq8A6 LYS 14 HG3 -0.08 -0.02 0.05 -0.04 1.46 1.38 2fq8A6 LYS 14 HD2 -0.08 0.00 0.02 -0.04 1.69 1.58 2fq8A6 LYS 14 HD3 -0.09 0.01 -0.07 -0.04 1.68 1.50 2fq8A6 LYS 14 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 2fq8A6 LYS 14 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2fq8A6 LEU 15 H -0.21 0.48 -0.12 -0.55 8.37 7.97 2fq8A6 LEU 15 HA -0.46 0.02 0.44 -0.75 4.35 3.60 2fq8A6 LEU 15 HB2 -0.12 0.04 0.09 -0.04 1.64 1.61 2fq8A6 LEU 15 HB3 0.09 -0.04 0.05 -0.04 1.64 1.69 2fq8A6 LEU 15 HG -0.13 0.02 0.12 -0.04 1.64 1.60 2fq8A6 LEU 15 HD13 -0.04 -0.05 -0.09 -0.04 0.93 0.71 2fq8A6 LEU 15 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 2fq8A6 LYS 16 H -0.35 0.25 -0.54 -0.55 8.42 7.22 2fq8A6 LYS 16 HA -0.35 0.01 0.42 -0.75 4.32 3.64 2fq8A6 LYS 16 HB2 -0.06 0.05 0.16 -0.04 1.87 1.98 2fq8A6 LYS 16 HB3 -0.14 0.06 0.23 -0.04 1.79 1.91 2fq8A6 LYS 16 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.24 2fq8A6 LYS 16 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 2fq8A6 LYS 16 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.65 2fq8A6 LYS 16 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 2fq8A6 LYS 16 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2fq8A6 LYS 16 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2fq8A6 GLU 17 H -0.23 0.35 -0.10 -0.55 8.60 8.07 2fq8A6 GLU 17 HA -0.08 0.02 0.34 -0.75 4.29 3.82 2fq8A6 GLU 17 HB2 -0.08 -0.04 0.13 -0.04 2.09 2.05 2fq8A6 GLU 17 HB3 -0.14 0.03 0.22 -0.04 1.99 2.06 2fq8A6 GLU 17 HG2 -0.07 -0.03 -0.08 -0.04 2.34 2.11 2fq8A6 GLU 17 HG3 -0.06 0.06 -0.17 -0.04 2.34 2.12 2fq8A6 ALA 18 H -0.26 0.39 -0.14 -0.55 8.40 7.85 2fq8A6 ALA 18 HA -0.07 -0.08 0.31 -0.75 4.34 3.75 2fq8A6 ALA 18 HB3 -0.20 -0.01 0.10 -0.04 1.41 1.26 2fq8A6 PHE 19 H -0.66 0.38 -0.30 -0.55 8.34 7.21 2fq8A6 PHE 19 HA -0.01 -0.08 0.15 -0.75 4.62 3.92 2fq8A6 PHE 19 HB2 -0.01 0.23 0.06 -0.04 3.15 3.39 2fq8A6 PHE 19 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.97 2fq8A6 PHE 19 HD2 -0.01 -0.10 0.05 -0.04 7.28 7.18 2fq8A6 PHE 19 HE2 -0.01 -0.12 -0.06 -0.04 7.38 7.14 2fq8A6 PHE 19 HZ -0.02 -0.13 -0.06 -0.04 7.32 7.07